(2,6-difluorophenyl)(4-methylphenyl)methanone

• ChemBase ID: 94580
• Molecular Formular: C14H10F2O
• Molecular Mass: 232.2254064
• Monoisotopic Mass: 232.06997138
• SMILES: O=C(c1c(cccc1F)F)c1ccc(cc1)C
• Canonical SMILES: O=C(c1c(F)cccc1F)c1ccc(cc1)C
• InChI: InChI=1S/C14H10F2O/c1-9-5-7-10(8-6-9)14(17)13-11(15)3-2-4-12(13)16/h2-8H,1H3
• InChIKey: POCROCNITUXEAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,6-difluorophenyl)(4-methylphenyl)methanone
• IUPAC Traditional name: (2,6-difluorophenyl)(4-methylphenyl)methanone
• Synonyms: 2,6-Difluorophenyl)-4-tolyl methanone; 2,6-Difluoro-4'-methylbenzophenone 96%

Database IDs

• CAS Number: 122041-25-2
• MDL Number: MFCD00798215
• PubChem SID: 162081234
• PubChem CID: 2782314

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.2314243
• LogD (pH = 7.4): 4.2314243
• Log P: 4.2314243
• Molar Refractivity: 62.1075 cm^3
• Polarizability: 23.069733 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant